Quantum second virial coefficient calculation for the 4He dimer on a recent potential
نویسندگان
چکیده
منابع مشابه
Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...
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In a recent paper entitled “High temperature expansion applied to fermions near Feshbach resonance”, (Phys. Rev. Lett. 92 160404 (2004)), Ho and Mueller have demonstrated a remarkable similarity between its high and low temerature properties at resonance. The quantum second virial coefficient plays a crucial role in their analysis, and has a universal value at resonance. In this paper, we explo...
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Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
متن کاملab initio interaction potential of methane and carbon dioxide: calculation of second-virial coefficient
an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...
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ژورنال
عنوان ژورنال: Journal of the Brazilian Chemical Society
سال: 2013
ISSN: 0103-5053
DOI: 10.1590/s0103-50532013000300001